5291 -OEChem-03282420123D 68 72 0 0 0 0 0 0 0999 V2000 -0.8276 0.2486 -1.0418 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4576 0.2661 -0.6555 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5148 -0.1616 1.3305 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1066 -1.8326 -0.2329 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9447 -1.8876 -0.2704 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3746 0.3576 0.1045 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6079 -0.2578 -0.5599 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8521 4.8337 0.2988 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1553 0.3240 0.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8492 0.6633 -0.9021 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1228 -0.5578 1.5768 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8175 -0.2175 -0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5353 1.1080 -1.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4364 -1.0051 2.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1042 0.6761 -1.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7827 -0.6720 -1.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1263 1.6331 -1.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4565 -1.0715 -1.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8002 1.2338 -0.8357 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4653 -0.1185 -0.9046 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0830 -0.5355 -0.7298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3242 -2.5126 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7215 -2.5414 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5228 -1.8710 -0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7034 -3.8430 0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2879 -3.8040 0.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4866 -4.4744 0.7558 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9723 -4.5838 0.7689 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3266 -0.5337 -0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7751 1.6458 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7560 2.5992 0.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0569 2.0547 -0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9398 1.0495 -0.5211 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7243 2.2490 1.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7742 3.8929 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7569 3.1894 1.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8648 4.4564 1.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2161 1.3575 1.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1467 -0.0373 1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0827 0.5537 -1.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0090 1.7178 -0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8911 -0.4479 2.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9627 -1.6124 1.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7669 -1.2503 -0.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8378 0.1434 -0.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6549 2.1619 -1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7622 1.0411 -2.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4708 -0.6770 1.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3641 -2.0606 1.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2357 -0.9248 3.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5361 -1.4277 -1.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3744 2.6892 -0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2390 -2.1304 -1.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0439 1.9918 -0.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -2.3706 0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5694 -0.8966 -0.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3457 -4.3050 0.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4543 -5.4884 1.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7332 -2.5044 -0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6194 -4.0112 1.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7836 -5.5486 1.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5050 -4.7850 -0.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3940 3.0829 -0.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9712 1.2730 -0.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6516 1.2546 1.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5283 4.2446 -0.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9444 2.9389 2.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1356 5.2260 1.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 13 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 14 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 4 55 1 0 0 0 0 5 23 1 0 0 0 0 5 29 1 0 0 0 0 5 59 1 0 0 0 0 6 29 1 0 0 0 0 6 30 2 0 0 0 0 7 29 2 0 0 0 0 7 33 1 0 0 0 0 8 35 1 0 0 0 0 8 37 2 0 0 0 0 9 11 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 12 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 15 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 51 1 0 0 0 0 17 19 2 0 0 0 0 17 52 1 0 0 0 0 18 20 2 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 19 54 1 0 0 0 0 20 21 1 0 0 0 0 22 24 2 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 56 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 27 2 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 34 1 0 0 0 0 31 35 2 0 0 0 0 32 33 2 0 0 0 0 32 63 1 0 0 0 0 33 64 1 0 0 0 0 34 36 2 0 0 0 0 34 65 1 0 0 0 0 35 66 1 0 0 0 0 36 37 1 0 0 0 0 36 67 1 0 0 0 0 37 68 1 0 0 0 0 M END > 5291 > 1 > 1 86 183 155 18 49 271 197 51 136 137 264 53 161 199 59 223 60 118 279 56 163 275 127 135 154 220 196 244 114 219 200 150 221 277 145 88 139 280 283 140 75 232 43 186 249 78 133 207 238 250 132 201 243 191 102 71 260 176 187 97 164 205 255 92 110 209 106 178 3 162 265 134 213 151 72 57 228 65 23 192 251 174 138 41 204 120 242 93 100 47 165 107 158 144 214 274 46 156 113 119 37 143 245 273 50 177 281 87 45 227 152 123 224 35 171 278 32 95 44 58 235 188 80 89 52 141 157 248 284 175 40 190 246 193 166 236 74 230 101 179 215 268 14 83 131 104 239 167 267 19 234 85 254 5 229 206 36 269 153 160 194 129 108 79 68 226 67 173 122 266 55 17 180 142 61 54 112 257 76 94 225 64 272 211 185 217 121 149 195 20 169 98 147 261 105 262 259 48 212 22 27 263 222 208 128 148 117 168 33 170 15 130 25 62 90 84 256 21 4 276 241 126 270 38 282 26 124 202 252 2 109 198 111 172 77 115 28 10 181 182 203 6 231 237 31 184 69 146 13 81 247 159 82 91 210 258 7 189 29 253 70 66 218 42 103 30 11 233 73 96 63 39 240 34 16 99 9 216 12 125 116 8 24 > 51 1 -0.57 10 0.27 11 0.27 12 0.27 13 0.41 14 0.27 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.81 20 0.09 21 0.54 22 0.12 23 0.1 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 0.14 29 0.72 3 -0.81 30 0.31 32 -0.15 33 0.16 34 -0.15 35 0.16 36 -0.15 37 0.16 4 -0.55 5 -0.6 51 0.15 52 0.15 53 0.15 54 0.15 55 0.37 56 0.15 57 0.15 58 0.15 59 0.4 6 -0.62 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 7 -0.62 8 -0.62 9 0.27 > 9.2 > 13 1 1 acceptor 1 2 cation 1 3 cation 1 4 donor 1 5 donor 1 6 acceptor 1 8 acceptor 4 5 6 7 29 cation 6 15 16 17 18 19 20 rings 6 2 3 9 10 11 12 rings 6 22 23 24 25 26 27 rings 6 6 7 29 30 32 33 rings 6 8 31 34 35 36 37 rings > 37 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 000014AB00000001 > 127.2169 > 65.975 > 100830 39 18410860958077041852 10951579 204 18197238974742643908 11007060 377 18269849622327105530 11136131 41 18044936770771598434 11621639 254 13254505501323013082 12104220 1 18410571777702331213 12107183 9 18186798084917518398 12128747 34 18130230354994079454 12144603 126 17894916257231727846 12202916 173 18131347506142367149 13947947 74 18272087151057125825 15021287 119 16732703852714263934 15328829 1 17967526866235903152 15351339 4 18338230471684522579 15400415 2 17762632689221619973 15419008 47 17703511077306660712 15776043 110 17967251962395703306 15890870 6 18335419046485918677 16112460 7 18114460063985995098 19611394 137 18201999945758235216 21133410 221 17845067714652049024 21639891 77 18130510820416437024 21792964 463 17608105478808388188 21859007 373 18202281416502593174 23522609 53 17605017917245182908 23569943 247 16661465382439943786 3504750 166 18339919432792631702 42626532 9 17974577093311653163 5047190 69 18343860034915745032 5085150 59 18342738516023217790 6201320 215 18059005086968776344 6371009 1 18409733936799028949 9981440 41 18191600661755950473 > 720.71 23.61 5.87 1.43 55.18 0.71 -0.37 0.19 -5.12 -14.21 -2.53 2.61 -0.31 -1.28 > 1568.426 > 390.1 > 2 5 10 $$$$